Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

被引：167

作者：

Simah, D ^{[1
]}

Hartke, B ^{[1
]}

Werner, HJ ^{[1
]}

机构：

[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 10期

关键词：

D O I：

10.1063/1.479214

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Three-dimensional potential energy surfaces for the electronic ground state as well as the lowest three (1)A " states have been computed using highly correlated CASSCF-MRCI wave functions and a large basis set. An approximate diabatization scheme has been employed to generate quasidiabatic potential energy surfaces for the lowest two (1)A " states. The diabatization is based on the condition that both the orbitals as well as the configuration coefficients of the diabatic wave functions change as little as possible as function of geometry. The diabatic potential energy surfaces are used in time-dependent simulations of the absorption spectrum as well as the vibrational and rotational product distributions. Excellent agreement between the computed and experimental absorption spectra and product distributions is obtained, indicating that the ab initio potentials as well as the diabatization scheme are accurate. (C) 1999 American Institute of Physics. [S0021-9606(99)30834-5].

引用

页码：4523 / 4534

页数：12

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